2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide

C31H27F3N2O6S — CID 10145618

IUPAC2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C31H27F3N2O6S/c1-3-41-28-23-10-5-6-11-24(23)29(42-4-2)27-25(28)18-36(30(27)38)21-14-12-19(13-15-21)16-26(37)35-43(39,40)22-9-7-8-20(17-22)31(32,33)34/h5-15,17H,3-4,16,18H2,1-2H3,(H,35,37)
InChIKeyLOJJCBOUTRHDLE-UHFFFAOYSA-N
MW612.63 g/mol
LogP5.86
Rot. Bonds9

About 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide (PubChem CID 10145618) has the molecular formula C31H27F3N2O6S and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
PubChem CID10145618
Molecular FormulaC31H27F3N2O6S
Molecular Weight612.63 g/mol
Exact Mass612.15
IUPAC Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C31H27F3N2O6S/c1-3-41-28-23-10-5-6-11-24(23)29(42-4-2)27-25(28)18-36(30(27)38)21-14-12-19(13-15-21)16-26(37)35-43(39,40)22-9-7-8-20(17-22)31(32,33)34/h5-15,17H,3-4,16,18H2,1-2H3,(H,35,37)
InChIKeyLOJJCBOUTRHDLE-UHFFFAOYSA-N
XLogP5.86
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide (CID 10145618) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2.
What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
The InChIKey is LOJJCBOUTRHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O6S/c1-3-41-28-23-10-5-6-11-24(23)29(42-4-2)27-25(28)18-36(30(27)38)21-14-12-19(13-15-21)16-26(37)35-43(39,40)22-9-7-8-20(17-22)31(32,33)34/h5-15,17H,3-4,16,18H2,1-2H3,(H,35,37).
What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide?
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide has a molecular weight of 612.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]sulfonylacetamide is sourced from PubChem (CID 10145618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).